MMsINC Database Search


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MMsINC code: MMs02997021

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O2/c19-13-7-6-12(15(20)9-13)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,19-20H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8273 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.17426	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0439812	Sterimol/B1: 2.52595	Sterimol/B2: 2.94734	Sterimol/B3: 3.50288
Sterimol/B4: 7.34003	Sterimol/L: 15.3121

Surface and Volume Properties
Accessible surface: 484.526	Positive charged surface: 309.326	Negative charged surface: 170.006	Volume: 250.75
Hydrophobic surface: 372.581	Hydrophilic surface: 111.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.